6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

C22H19N3O3 — CID 146459738

IUPAC6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESCO/N=C(/N)c1ccc2cc(C(=O)O)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C22H19N3O3/c1-28-24-21(23)16-10-9-15-11-20(22(26)27)25(19(15)12-16)13-17-7-4-6-14-5-2-3-8-18(14)17/h2-12H,13H2,1H3,(H2,23,24)(H,26,27)
InChIKeyYNLQGOKKFGTELL-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.81
Rot. Bonds5

About 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid

6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (PubChem CID 146459738) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
PubChem CID146459738
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid
SMILESCO/N=C(/N)c1ccc2cc(C(=O)O)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C22H19N3O3/c1-28-24-21(23)16-10-9-15-11-20(22(26)27)25(19(15)12-16)13-17-7-4-6-14-5-2-3-8-18(14)17/h2-12H,13H2,1H3,(H2,23,24)(H,26,27)
InChIKeyYNLQGOKKFGTELL-UHFFFAOYSA-N
XLogP3.81
TPSA89.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 167341207
1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid
CID 167340909
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
6-[N'-(4-aminocyclohexyl)carbamimidoyl]-1-[[6-[3-(dimethylamino)propoxy]naphthalen-1-yl]methyl]indole-2-carboxamide
CID 156770625
1-[(8-methylnaphthalen-2-yl)methyl]indole-2-carboxylic acid
CID 23582813
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
1-(naphthalen-1-ylmethyl)-2-(2-oxo-1,3-oxazolidin-3-yl)indole-6-carboximidamide
CID 146459868
1-(naphthalen-1-ylmethyl)pyrrole-2-carboxylic acid
CID 62370147
2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate
CID 174040770
6-carbamoyl-1-methylindole-2-carboxylic acid
CID 66656113
2-(2-amino-2-oxoethyl)-1-oxoisoquinoline-3-carboxylic acid
CID 82366655

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid (CID 146459738) is 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is CO/N=C(/N)c1ccc2cc(C(=O)O)n(Cc3cccc4ccccc34)c2c1.
What is the InChIKey of 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
The InChIKey is YNLQGOKKFGTELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3/c1-28-24-21(23)16-10-9-15-11-20(22(26)27)25(19(15)12-16)13-17-7-4-6-14-5-2-3-8-18(14)17/h2-12H,13H2,1H3,(H2,23,24)(H,26,27).
What are the key properties of 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid?
6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-N'-methoxycarbamimidoyl]-1-(naphthalen-1-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 146459738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).